[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
PubChem CID: 24770037
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| Compound Synonyms | CHEMBL402438 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C19H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWSNLCYZUAVRFO-GZXFCSGKSA-N |
| Fcsp3 | 0.8421052631578947 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9327466000000006 |
| Inchi | InChI=1S/C19H30O6/c1-11(20)24-13-10-12-15(22-5)25-16(23-6)19(12,21)18(4)9-7-8-17(2,3)14(13)18/h10,13-16,21H,7-9H2,1-6H3/t13-,14+,15-,16-,18+,19+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C=C2[C@@H](O[C@H]([C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients